CHEBI:91091 - CHIR 99021

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name CHIR 99021
ChEBI ID CHEBI:91091
Definition A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C22H18Cl2N8
Net Charge 0
Average Mass 465.339
Monoisotopic Mass 464.103
InChI InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
InChIKey AQGNHMOJWBZFQQ-UHFFFAOYSA-N
SMILES N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): EC 2.7.11.26 (tau-protein kinase) inhibitor
An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of tau-protein kinase inhibitor (EC 2.7.11.26).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing CHIR 99021 (CHEBI:91091) has role EC 2.7.11.26 (tau-protein kinase) inhibitor (CHEBI:91092)
CHIR 99021 (CHEBI:91091) is a aminopyridine (CHEBI:38207)
CHIR 99021 (CHEBI:91091) is a aminopyrimidine (CHEBI:38338)
CHIR 99021 (CHEBI:91091) is a cyanopyridine (CHEBI:23438)
CHIR 99021 (CHEBI:91091) is a diamine (CHEBI:23666)
CHIR 99021 (CHEBI:91091) is a dichlorobenzene (CHEBI:23697)
CHIR 99021 (CHEBI:91091) is a imidazoles (CHEBI:24780)
CHIR 99021 (CHEBI:91091) is a secondary amino compound (CHEBI:50995)
IUPAC Name
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
Synonyms Sources
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile ChemIDplus
CHIR-911 ChemIDplus
CHIR-99021 ChemIDplus
CHIR99021 ChemIDplus
CT-99021 ChemIDplus
Manual Xref Database
LSM-1181 LINCS
View more database links
Registry Numbers Types Sources
252917-06-9 CAS Registry Number ChemIDplus
25763160 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
26565809 PubMed citation Europe PMC
Last Modified
08 July 2016